N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide

• ChemBase编号: 466774
• 分子式: C21H28FN3O2
• 平均质量: 373.4643232
• 单一同位素质量: 373.21655537
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)NCC1(c2cc(F)ccc2)CCOCC1)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)NCC1(CCOCC1)c1cccc(c1)F
• InChI: InChI=1S/C21H28FN3O2/c1-15(2)19-23-9-10-25(19)16(3)20(26)24-14-21(7-11-27-12-8-21)17-5-4-6-18(22)13-17/h4-6,9-10,13,15-16H,7-8,11-12,14H2,1-3H3,(H,24,26)
• InChIKey: ZQVAQQDJEXARLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide
• IUPAC传统名: N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-2-(2-isopropylimidazol-1-yl)propanamide
• 别名: N-{[4-(3-fluorophenyl)tetrahydro-2H-pyran-4-yl]methyl}-2-(2-isopropyl-1H-imidazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.755071
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0341127
• LogD (pH = 7.4): 2.8521879
• Log P: 2.9848132
• 摩尔折射率: 102.852 cm^3
• 极化性: 39.59279 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.8
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6